I hope that is in the right subforum. I got it finally running. Now, after i did a nboanalysis and wanted to look at the nbo, i had a problem with the visualization. It shows just a small fragment and the orbital isnt in the center (see attachment).is there a command where i can center the molecule? I couldn't find anything in the manual.

Best

EDIT:

I get a .47 file after my calculation and a .nboout. But the .nboout file is empty. Will this cause any problems? I hope not, as i analyze only the .47 file with the nbopro6 program.It would be nice if you could help me.I found the following error in the Output file from my orca calculation: "Error returned from the GENNBO programReturn code = 1"How do I fix it?

Hello,For visualization I recommend you use Chemcraft (http://www.chemcraftprog.com/download.html). With this you simply open the created .31 file. The program will ask you for the paths of the remaining orbital files which usually should be the same ones and you're good to go. You can select and render all orbitals and all orbital sets without any hassle.

thank you for your reply. I tried with command and so on, and now i got a .nbo file instead of a .nboout file.Could you please check, if this is a valid file? because it doesn't make sense to me.I see that i can't upload the file directly, so i put it in a normal .txt file.

Thank you for your help.

Best

EDIT: I get the following error message in nbopro, when i try to use nbosearch (after using nborun with the mcb=-3 command):"forrtl: severe (172):program exception - exception code = 0x8 (8)"